Boron-assisted synthesis of compositionally complex amorphous oxides via short-range-order-constrained generative design
In the authors' words
Engineering short-range atomic order offers a promising route to design amorphous solids. Here, we establish a boron-assisted amorphization strategy using ApolloX, a theory-guided, short-range-order-constrained generative framework for identifying low-energy configurations in compositionally complex multielement systems. Using FeCoNiMoBO x as a model platform, ApolloX generates candidate amorphous structures across varied boron contents. Ab initio molecular dynamics simulations reveal that increasing the boron content suppresses atomic diffusion and crystallization, accompanied by the stabilization of BO 3 -centered local motifs that favor amorphous structure formation. Guided by these predictions, we synthesize three FeCoNiMoBO x compositions with distinct boron contents and use synchrotron scattering and electron microscopy to confirm their compositional fidelity, structural homogeneity, and targeted amorphous characteristics, thereby validating the predicted boron-dependent structural evolution. We further extend this strategy to a broader library of multimetal BO x compositions spanning diverse metal combinations and boron loadings. These results identify boron incorporation as an effective and generalizable means of enhancing amorphization and establish a theory-guided framework for the discovery of compositionally complex amorphous materials.
Appeared: Sunday, September 27. Science Advances. Peer-reviewed journal.